methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

C37H37NO12S — CID 122219883

IUPACmethyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1-c1c(C(=O)Oc3c(/C=C4\SC(=O)NC4=O)cc(C(C)(C)C)cc3C(C)(C)C)cc(OC)c3c1OCO3)OCO2
InChIInChI=1S/C37H37NO12S/c1-36(2,3)18-10-17(11-24-32(39)38-35(42)51-24)27(21(12-18)37(4,5)6)50-34(41)20-14-23(44-8)29-31(49-16-47-29)26(20)25-19(33(40)45-9)13-22(43-7)28-30(25)48-15-46-28/h10-14H,15-16H2,1-9H3,(H,38,39,42)/b24-11-
InChIKeyDNFJFTYMHCYHEC-MYKKPKGFSA-N
MW719.76 g/mol
LogP6.75
Rot. Bonds7

About methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate (PubChem CID 122219883) has the molecular formula C37H37NO12S and a molecular weight of 719.76 g/mol. Its IUPAC name is methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
PubChem CID122219883
Molecular FormulaC37H37NO12S
Molecular Weight719.76 g/mol
Exact Mass719.20
IUPAC Namemethyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1-c1c(C(=O)Oc3c(/C=C4\SC(=O)NC4=O)cc(C(C)(C)C)cc3C(C)(C)C)cc(OC)c3c1OCO3)OCO2
InChIInChI=1S/C37H37NO12S/c1-36(2,3)18-10-17(11-24-32(39)38-35(42)51-24)27(21(12-18)37(4,5)6)50-34(41)20-14-23(44-8)29-31(49-16-47-29)26(20)25-19(33(40)45-9)13-22(43-7)28-30(25)48-15-46-28/h10-14H,15-16H2,1-9H3,(H,38,39,42)/b24-11-
InChIKeyDNFJFTYMHCYHEC-MYKKPKGFSA-N
XLogP6.75
TPSA154.15 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.76
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
CID 148632964
methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
methyl 7-methoxy-4-[7-methoxy-5-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate
CID 175675443
5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 78648250
5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74062718
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54514606
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844355
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate
CID 15908511
(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 134141271

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate (CID 122219883) is methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)Oc3c(/C=C4\SC(=O)NC4=O)cc(C(C)(C)C)cc3C(C)(C)C)cc(OC)c3c1OCO3)OCO2.
What is the InChIKey of methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The InChIKey is DNFJFTYMHCYHEC-MYKKPKGFSA-N. The full InChI is InChI=1S/C37H37NO12S/c1-36(2,3)18-10-17(11-24-32(39)38-35(42)51-24)27(21(12-18)37(4,5)6)50-34(41)20-14-23(44-8)29-31(49-16-47-29)26(20)25-19(33(40)45-9)13-22(43-7)28-30(25)48-15-46-28/h10-14H,15-16H2,1-9H3,(H,38,39,42)/b24-11-.
What are the key properties of methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 719.76 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 122219883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).